REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bys_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQANLMRLKS DLFNXXXXYP GPTKDDPLTV TLGFTLQDIV KADSSTNEVD DATA SEQUENCE LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT AYSSTRPVQV DATA SEQUENCE LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA VKFGSWVYSG DATA SEQUENCE FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC PEPYIDVNLV DATA SEQUENCE VKFRERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 Q N 1.114 120.904 119.800 -0.017 0.000 2.049 3 Q HA 0.166 4.500 4.340 -0.010 0.000 0.198 3 Q C 2.169 178.144 176.000 -0.042 0.000 0.971 3 Q CA 1.640 57.426 55.803 -0.028 0.000 0.833 3 Q CB -0.446 28.280 28.738 -0.020 0.000 0.896 3 Q HN 0.694 nan 8.270 nan 0.000 0.434 4 A N 1.350 124.151 122.820 -0.033 0.000 1.948 4 A HA -0.268 4.045 4.320 -0.010 0.000 0.220 4 A C 1.805 179.365 177.584 -0.041 0.000 1.177 4 A CA 1.837 53.853 52.037 -0.036 0.000 0.636 4 A CB -0.805 18.179 19.000 -0.027 0.000 0.815 4 A HN 0.473 nan 8.150 nan 0.000 0.449 5 N N -0.479 118.203 118.700 -0.030 0.000 2.120 5 N HA -0.141 4.593 4.740 -0.010 0.000 0.188 5 N C 1.623 177.092 175.510 -0.068 0.000 1.024 5 N CA 1.614 54.660 53.050 -0.007 0.000 0.852 5 N CB -0.452 38.045 38.487 0.016 0.000 1.003 5 N HN 0.452 nan 8.380 nan 0.000 0.424 6 L N 1.547 122.694 121.223 -0.127 0.000 2.072 6 L HA 0.037 4.371 4.340 -0.010 0.000 0.205 6 L C 2.193 178.872 176.870 -0.319 0.000 1.079 6 L CA 1.287 55.972 54.840 -0.258 0.000 0.752 6 L CB -0.519 41.431 42.059 -0.181 0.000 0.906 6 L HN 0.124 nan 8.230 nan 0.000 0.436 7 M N -1.945 117.539 119.600 -0.193 0.000 2.394 7 M HA -0.081 4.393 4.480 -0.010 0.000 0.264 7 M C 2.307 178.504 176.300 -0.173 0.000 1.073 7 M CA 1.260 56.458 55.300 -0.171 0.000 1.111 7 M CB -0.701 31.842 32.600 -0.094 0.000 1.401 7 M HN 0.150 nan 8.290 nan 0.000 0.448 8 R N 1.261 121.677 120.500 -0.140 0.000 2.062 8 R HA -0.086 4.248 4.340 -0.010 0.000 0.229 8 R C 2.289 178.481 176.300 -0.180 0.000 1.128 8 R CA 1.230 57.276 56.100 -0.090 0.000 0.960 8 R CB -0.377 29.926 30.300 0.006 0.000 0.855 8 R HN 0.364 nan 8.270 nan 0.000 0.432 9 L N 1.890 122.897 121.223 -0.360 0.000 1.990 9 L HA -0.216 4.118 4.340 -0.010 0.000 0.213 9 L C 1.852 178.188 176.870 -0.889 0.000 1.072 9 L CA 1.982 56.289 54.840 -0.889 0.000 0.755 9 L CB -0.419 40.875 42.059 -1.275 0.000 0.889 9 L HN 0.042 nan 8.230 nan 0.000 0.432 10 K N -0.435 119.445 120.400 -0.867 0.000 2.026 10 K HA -0.135 4.179 4.320 -0.010 0.000 0.208 10 K C 2.164 178.357 176.600 -0.678 0.000 1.048 10 K CA 1.733 57.439 56.287 -0.968 0.000 0.929 10 K CB -0.406 31.732 32.500 -0.603 0.000 0.713 10 K HN 0.633 nan 8.250 nan 0.000 0.439 11 S N 1.270 116.777 115.700 -0.321 0.000 2.399 11 S HA -0.160 4.304 4.470 -0.010 0.000 0.231 11 S C 1.410 175.928 174.600 -0.137 0.000 1.022 11 S CA 1.523 59.645 58.200 -0.129 0.000 0.983 11 S CB -0.251 62.908 63.200 -0.069 0.000 0.803 11 S HN 0.153 nan 8.310 nan 0.000 0.480 12 D N 1.849 122.124 120.400 -0.207 0.000 2.097 12 D HA 0.075 4.709 4.640 -0.010 0.000 0.197 12 D C 1.911 178.111 176.300 -0.168 0.000 0.984 12 D CA 0.948 54.868 54.000 -0.133 0.000 0.826 12 D CB -0.403 40.356 40.800 -0.067 0.000 0.973 12 D HN 0.357 nan 8.370 nan 0.000 0.460 13 L N -0.732 120.261 121.223 -0.383 0.000 2.217 13 L HA -0.023 4.311 4.340 -0.010 0.000 0.211 13 L C 1.868 178.670 176.870 -0.114 0.000 1.107 13 L CA 0.759 55.402 54.840 -0.330 0.000 0.783 13 L CB -0.191 41.536 42.059 -0.554 0.000 0.919 13 L HN 0.060 nan 8.230 nan 0.000 0.442 14 F N -1.227 118.720 119.950 -0.004 0.000 2.505 14 F HA 0.087 4.610 4.527 -0.007 0.000 0.289 14 F C 1.238 177.055 175.800 0.028 0.000 1.101 14 F CA -0.471 57.545 58.000 0.028 0.000 1.446 14 F CB 0.227 39.238 39.000 0.018 0.000 1.123 14 F HN 0.097 nan 8.300 nan 0.000 0.564 21 P HA 0.389 nan 4.420 nan 0.000 0.244 21 P C 0.477 177.392 177.300 -0.641 0.000 1.632 21 P CA 1.030 63.890 63.100 -0.401 0.000 0.944 21 P CB 0.140 31.715 31.700 -0.209 0.000 1.569 22 G N 1.975 109.883 108.800 -1.487 0.000 2.829 22 G HA2 -0.137 3.816 3.960 -0.010 0.000 0.628 22 G HA3 -0.137 3.816 3.960 -0.010 0.000 0.628 22 G C -3.080 171.156 174.900 -1.105 0.000 1.412 22 G CA -0.841 43.395 45.100 -1.439 0.000 0.864 22 G HN 0.263 nan 8.290 nan 0.000 0.544 23 P HA 0.458 nan 4.420 nan 0.000 0.274 23 P C 0.326 177.475 177.300 -0.252 0.000 1.231 23 P CA 0.504 63.330 63.100 -0.456 0.000 0.790 23 P CB 1.285 32.698 31.700 -0.478 0.000 0.951 24 T N -2.139 112.346 114.554 -0.115 0.000 2.858 24 T HA 0.408 4.752 4.350 -0.010 0.000 0.285 24 T C 1.089 175.796 174.700 0.012 0.000 1.052 24 T CA -0.791 61.299 62.100 -0.018 0.000 1.009 24 T CB 1.427 70.280 68.868 -0.025 0.000 1.241 24 T HN 0.108 nan 8.240 nan 0.000 0.542 25 K N 0.186 120.603 120.400 0.029 0.000 2.097 25 K HA -0.083 4.230 4.320 -0.010 0.000 0.206 25 K C 1.640 178.254 176.600 0.024 0.000 1.049 25 K CA 1.784 58.092 56.287 0.035 0.000 0.933 25 K CB -0.107 32.373 32.500 -0.034 0.000 0.717 25 K HN 0.548 nan 8.250 nan 0.000 0.442 26 D N 0.140 120.543 120.400 0.004 0.000 2.277 26 D HA -0.101 4.533 4.640 -0.010 0.000 0.208 26 D C 0.081 176.387 176.300 0.009 0.000 0.962 26 D CA 1.008 55.011 54.000 0.004 0.000 0.865 26 D CB 0.168 40.966 40.800 -0.002 0.000 0.939 26 D HN 0.131 nan 8.370 nan 0.000 0.510 27 D N 0.350 120.752 120.400 0.004 0.000 2.656 27 D HA 0.167 4.800 4.640 -0.010 0.000 0.303 27 D C -2.603 173.689 176.300 -0.013 0.000 1.199 27 D CA -1.968 52.034 54.000 0.004 0.000 0.797 27 D CB 1.194 42.003 40.800 0.016 0.000 1.170 27 D HN -0.105 nan 8.370 nan 0.000 0.509 28 P HA 0.330 nan 4.420 nan 0.000 0.274 28 P C -0.880 176.400 177.300 -0.033 0.000 1.256 28 P CA -0.782 62.306 63.100 -0.020 0.000 0.795 28 P CB 1.268 32.977 31.700 0.016 0.000 1.038 29 L N 0.063 121.257 121.223 -0.048 0.000 2.401 29 L HA 0.510 4.844 4.340 -0.010 0.000 0.266 29 L C -0.761 176.119 176.870 0.017 0.000 0.991 29 L CA -0.074 54.752 54.840 -0.025 0.000 0.818 29 L CB 2.083 44.092 42.059 -0.084 0.000 1.321 29 L HN 0.246 nan 8.230 nan 0.000 0.413 30 T N 3.655 118.242 114.554 0.056 0.000 2.771 30 T HA 0.630 4.974 4.350 -0.010 0.000 0.281 30 T C -0.757 174.026 174.700 0.138 0.000 0.982 30 T CA -0.352 61.793 62.100 0.074 0.000 0.978 30 T CB 1.292 70.193 68.868 0.054 0.000 0.930 30 T HN 0.329 nan 8.240 nan 0.000 0.447 31 V N 4.041 124.040 119.914 0.142 0.000 2.417 31 V HA 0.407 4.521 4.120 -0.010 0.000 0.291 31 V C 0.417 176.600 176.094 0.149 0.000 1.024 31 V CA -0.805 61.616 62.300 0.201 0.000 0.861 31 V CB 1.740 33.668 31.823 0.176 0.000 0.985 31 V HN 0.948 nan 8.190 nan 0.000 0.436 32 T N 6.765 121.409 114.554 0.149 0.000 2.806 32 T HA 0.647 4.991 4.350 -0.010 0.000 0.290 32 T C -0.311 174.425 174.700 0.060 0.000 0.966 32 T CA -0.233 61.920 62.100 0.088 0.000 1.060 32 T CB 0.703 69.607 68.868 0.061 0.000 0.927 32 T HN 0.342 nan 8.240 nan 0.000 0.485 33 L N 2.312 123.546 121.223 0.019 0.000 2.362 33 L HA 0.812 5.146 4.340 -0.010 0.000 0.271 33 L C 0.418 177.210 176.870 -0.129 0.000 1.002 33 L CA -0.839 53.945 54.840 -0.093 0.000 0.818 33 L CB 2.123 44.148 42.059 -0.057 0.000 1.298 33 L HN 0.821 nan 8.230 nan 0.000 0.420 34 G N 1.793 110.412 108.800 -0.301 0.000 2.731 34 G HA2 0.662 4.616 3.960 -0.010 0.000 0.298 34 G HA3 0.662 4.616 3.960 -0.010 0.000 0.298 34 G C -1.675 172.976 174.900 -0.416 0.000 1.424 34 G CA -0.311 44.669 45.100 -0.200 0.000 1.029 34 G HN 0.234 nan 8.290 nan 0.000 0.518 35 F N 0.672 120.592 119.950 -0.050 0.000 2.450 35 F HA 0.595 5.115 4.527 -0.013 0.000 0.332 35 F C 0.606 176.387 175.800 -0.031 0.000 1.093 35 F CA -0.579 57.384 58.000 -0.061 0.000 1.003 35 F CB 2.934 41.829 39.000 -0.175 0.000 1.151 35 F HN 0.222 nan 8.300 nan 0.000 0.474 36 T N 4.520 119.141 114.554 0.112 0.000 2.809 36 T HA 0.337 4.681 4.350 -0.010 0.000 0.296 36 T C -0.908 173.754 174.700 -0.063 0.000 1.015 36 T CA -0.422 61.651 62.100 -0.046 0.000 0.954 36 T CB 0.796 69.507 68.868 -0.262 0.000 0.950 36 T HN 0.299 nan 8.240 nan 0.000 0.450 37 L N 4.345 125.590 121.223 0.036 0.000 2.278 37 L HA 0.335 4.669 4.340 -0.010 0.000 0.287 37 L C 1.174 178.143 176.870 0.164 0.000 1.072 37 L CA 0.330 55.245 54.840 0.126 0.000 0.819 37 L CB 0.766 42.910 42.059 0.142 0.000 1.176 37 L HN 0.535 nan 8.230 nan 0.000 0.435 38 Q N 2.177 122.006 119.800 0.048 0.000 2.297 38 Q HA 0.218 4.551 4.340 -0.010 0.000 0.203 38 Q C -0.342 175.529 176.000 -0.214 0.000 0.931 38 Q CA 0.477 56.237 55.803 -0.072 0.000 0.885 38 Q CB 0.641 29.288 28.738 -0.151 0.000 0.991 38 Q HN 0.711 nan 8.270 nan 0.000 0.498 39 D N -0.957 119.400 120.400 -0.071 0.000 2.787 39 D HA 0.277 4.911 4.640 -0.010 0.000 0.215 39 D C -1.452 174.939 176.300 0.151 0.000 1.246 39 D CA -0.295 53.620 54.000 -0.141 0.000 0.798 39 D CB 1.346 42.081 40.800 -0.108 0.000 1.649 39 D HN -0.117 nan 8.370 nan 0.000 0.507 40 I N 4.017 124.750 120.570 0.272 0.000 2.291 40 I HA 0.157 4.321 4.170 -0.010 0.000 0.290 40 I C 1.377 177.648 176.117 0.257 0.000 1.050 40 I CA -0.526 60.880 61.300 0.176 0.000 1.245 40 I CB 1.431 39.419 38.000 -0.019 0.000 1.405 40 I HN 0.284 nan 8.210 nan 0.000 0.478 41 V N 5.183 125.200 119.914 0.172 0.000 2.346 41 V HA -0.015 4.099 4.120 -0.010 0.000 0.244 41 V C 0.836 177.076 176.094 0.243 0.000 1.037 41 V CA 1.288 63.690 62.300 0.171 0.000 1.029 41 V CB -0.331 31.550 31.823 0.097 0.000 0.663 41 V HN 0.685 nan 8.190 nan 0.000 0.454 42 K N -0.367 120.154 120.400 0.201 0.000 2.525 42 K HA 0.649 4.963 4.320 -0.010 0.000 0.254 42 K C -1.726 174.922 176.600 0.080 0.000 0.934 42 K CA -0.352 56.057 56.287 0.202 0.000 0.802 42 K CB 2.239 34.808 32.500 0.115 0.000 1.295 42 K HN 0.153 nan 8.250 nan 0.000 0.433 43 A N 3.097 125.987 122.820 0.117 0.000 2.310 43 A HA 0.321 4.635 4.320 -0.010 0.000 0.304 43 A C -1.435 176.183 177.584 0.056 0.000 1.231 43 A CA -0.590 51.448 52.037 0.001 0.000 0.799 43 A CB 1.057 20.005 19.000 -0.086 0.000 1.162 43 A HN 0.652 nan 8.150 nan 0.000 0.486 44 D N 2.544 122.947 120.400 0.004 0.000 2.454 44 D HA 0.287 4.921 4.640 -0.010 0.000 0.225 44 D C 1.156 177.453 176.300 -0.006 0.000 1.081 44 D CA 0.265 54.270 54.000 0.010 0.000 0.864 44 D CB 1.191 41.989 40.800 -0.004 0.000 1.040 44 D HN 0.406 nan 8.370 nan 0.000 0.517 45 S N 1.148 116.854 115.700 0.011 0.000 2.593 45 S HA -0.080 4.384 4.470 -0.010 0.000 0.217 45 S C 1.617 176.215 174.600 -0.002 0.000 0.966 45 S CA 0.410 58.611 58.200 0.002 0.000 0.914 45 S CB -0.079 63.129 63.200 0.014 0.000 0.776 45 S HN 0.320 nan 8.310 nan 0.000 0.523 46 S N 1.605 117.305 115.700 0.000 0.000 2.470 46 S HA -0.019 4.445 4.470 -0.010 0.000 0.225 46 S C 1.667 176.261 174.600 -0.010 0.000 1.006 46 S CA 0.814 59.013 58.200 -0.002 0.000 0.934 46 S CB -0.682 62.520 63.200 0.003 0.000 0.778 46 S HN 0.721 nan 8.310 nan 0.000 0.517 47 T N -2.273 112.271 114.554 -0.017 0.000 3.004 47 T HA 0.281 4.625 4.350 -0.010 0.000 0.266 47 T C 0.035 174.711 174.700 -0.041 0.000 0.986 47 T CA -0.255 61.830 62.100 -0.025 0.000 0.902 47 T CB -0.443 68.410 68.868 -0.024 0.000 1.118 47 T HN 0.187 nan 8.240 nan 0.000 0.522 48 N N 2.384 121.056 118.700 -0.047 0.000 2.671 48 N HA -0.128 4.605 4.740 -0.010 0.000 0.261 48 N C -0.968 174.467 175.510 -0.124 0.000 1.053 48 N CA 0.885 53.891 53.050 -0.073 0.000 0.732 48 N CB -1.186 37.266 38.487 -0.059 0.000 0.887 48 N HN 0.768 nan 8.380 nan 0.000 0.546 49 E N -0.691 119.429 120.200 -0.134 0.000 2.266 49 E HA 0.666 5.010 4.350 -0.010 0.000 0.268 49 E C -0.578 175.883 176.600 -0.232 0.000 0.879 49 E CA -0.898 55.384 56.400 -0.198 0.000 0.762 49 E CB 2.354 31.988 29.700 -0.110 0.000 1.199 49 E HN -0.031 nan 8.360 nan 0.000 0.422 50 V N 2.269 121.934 119.914 -0.413 0.000 2.735 50 V HA 0.302 4.416 4.120 -0.010 0.000 0.310 50 V C -1.087 174.939 176.094 -0.113 0.000 1.061 50 V CA -0.922 61.190 62.300 -0.313 0.000 0.913 50 V CB 2.185 33.752 31.823 -0.426 0.000 1.005 50 V HN 0.635 nan 8.190 nan 0.000 0.428 51 D N 4.266 124.676 120.400 0.016 0.000 2.344 51 D HA 0.628 5.262 4.640 -0.010 0.000 0.239 51 D C -0.629 175.767 176.300 0.160 0.000 1.064 51 D CA -0.057 54.017 54.000 0.124 0.000 0.829 51 D CB 1.868 42.720 40.800 0.088 0.000 1.129 51 D HN 0.281 nan 8.370 nan 0.000 0.506 52 L N 1.112 122.484 121.223 0.249 0.000 2.334 52 L HA 0.611 4.945 4.340 -0.010 0.000 0.276 52 L C -0.336 176.707 176.870 0.288 0.000 1.014 52 L CA -1.255 53.735 54.840 0.251 0.000 0.815 52 L CB 2.018 44.226 42.059 0.249 0.000 1.268 52 L HN -0.036 nan 8.230 nan 0.000 0.428 53 V N 2.773 122.814 119.914 0.212 0.000 2.417 53 V HA 0.552 4.665 4.120 -0.010 0.000 0.291 53 V C -0.864 175.333 176.094 0.172 0.000 1.024 53 V CA -0.475 61.899 62.300 0.122 0.000 0.861 53 V CB 1.202 33.038 31.823 0.021 0.000 0.985 53 V HN 0.716 nan 8.190 nan 0.000 0.436 54 Y N 2.868 123.183 120.300 0.025 0.000 2.689 54 Y HA 0.731 5.276 4.550 -0.009 0.000 0.333 54 Y C -1.612 174.339 175.900 0.085 0.000 1.208 54 Y CA -1.877 56.209 58.100 -0.024 0.000 1.055 54 Y CB 1.153 39.640 38.460 0.046 0.000 1.304 54 Y HN 0.485 nan 8.280 nan 0.000 0.455 55 Y N 0.334 120.685 120.300 0.086 0.000 2.419 55 Y HA 0.487 5.029 4.550 -0.012 0.000 0.328 55 Y C -0.103 175.806 175.900 0.015 0.000 1.162 55 Y CA -1.177 56.885 58.100 -0.063 0.000 1.174 55 Y CB 1.975 40.383 38.460 -0.087 0.000 1.228 55 Y HN 0.610 nan 8.280 nan 0.000 0.473 56 E N 2.375 122.575 120.200 -0.001 0.000 2.256 56 E HA 0.104 4.448 4.350 -0.010 0.000 0.243 56 E C -1.028 175.396 176.600 -0.293 0.000 0.925 56 E CA -0.485 55.746 56.400 -0.281 0.000 0.748 56 E CB 0.678 30.271 29.700 -0.178 0.000 1.206 56 E HN 0.588 nan 8.360 nan 0.000 0.428 57 Q N 2.526 122.163 119.800 -0.271 0.000 2.271 57 Q HA 0.030 4.364 4.340 -0.010 0.000 0.273 57 Q C -0.647 175.278 176.000 -0.126 0.000 1.051 57 Q CA 0.756 56.457 55.803 -0.170 0.000 0.901 57 Q CB 0.909 29.579 28.738 -0.114 0.000 1.174 57 Q HN 0.489 nan 8.270 nan 0.000 0.385 58 Q N 2.836 122.645 119.800 0.015 0.000 2.330 58 Q HA 0.481 4.815 4.340 -0.010 0.000 0.269 58 Q C -0.915 175.248 176.000 0.273 0.000 1.022 58 Q CA -0.473 55.464 55.803 0.222 0.000 0.796 58 Q CB 2.248 31.252 28.738 0.443 0.000 1.271 58 Q HN 0.325 nan 8.270 nan 0.000 0.450 59 R N 2.224 122.887 120.500 0.272 0.000 2.561 59 R HA 0.634 4.968 4.340 -0.010 0.000 0.297 59 R C -1.367 175.134 176.300 0.334 0.000 0.969 59 R CA -0.655 55.516 56.100 0.119 0.000 0.879 59 R CB 1.692 32.000 30.300 0.013 0.000 1.178 59 R HN 0.731 nan 8.270 nan 0.000 0.445 60 W N 0.908 122.234 121.300 0.042 0.000 2.988 60 W HA 0.618 5.271 4.660 -0.012 0.000 0.355 60 W C -1.753 174.766 176.519 0.000 0.000 1.233 60 W CA -1.096 56.277 57.345 0.045 0.000 1.176 60 W CB 1.183 30.721 29.460 0.129 0.000 1.477 60 W HN 0.306 nan 8.180 nan 0.000 0.582 61 K N 1.599 122.094 120.400 0.158 0.000 2.513 61 K HA 0.664 4.978 4.320 -0.010 0.000 0.251 61 K C -1.876 174.729 176.600 0.009 0.000 0.939 61 K CA -0.591 55.689 56.287 -0.012 0.000 0.793 61 K CB 1.661 34.132 32.500 -0.049 0.000 1.241 61 K HN 0.688 nan 8.250 nan 0.000 0.431 62 L N 4.036 125.224 121.223 -0.059 0.000 2.381 62 L HA 0.346 4.679 4.340 -0.010 0.000 0.274 62 L C 0.443 177.250 176.870 -0.103 0.000 0.988 62 L CA -0.970 53.786 54.840 -0.141 0.000 0.824 62 L CB 1.795 43.711 42.059 -0.239 0.000 1.263 62 L HN 0.700 nan 8.230 nan 0.000 0.410 63 N N 0.443 119.086 118.700 -0.094 0.000 2.223 63 N HA -0.168 4.566 4.740 -0.010 0.000 0.185 63 N C 1.790 177.291 175.510 -0.015 0.000 1.016 63 N CA 1.551 54.573 53.050 -0.046 0.000 0.863 63 N CB 0.006 38.476 38.487 -0.029 0.000 0.983 63 N HN 0.695 nan 8.380 nan 0.000 0.429 64 S N -0.326 115.354 115.700 -0.034 0.000 2.474 64 S HA 0.006 4.470 4.470 -0.010 0.000 0.235 64 S C 1.431 176.075 174.600 0.074 0.000 0.997 64 S CA 0.555 58.769 58.200 0.024 0.000 0.949 64 S CB -0.267 62.947 63.200 0.023 0.000 0.766 64 S HN 0.260 nan 8.310 nan 0.000 0.517 65 L N 0.424 121.688 121.223 0.069 0.000 2.700 65 L HA 0.396 4.730 4.340 -0.010 0.000 0.234 65 L C 0.358 177.367 176.870 0.231 0.000 1.156 65 L CA -0.163 54.777 54.840 0.167 0.000 0.946 65 L CB -0.199 41.947 42.059 0.145 0.000 1.216 65 L HN 0.272 nan 8.230 nan 0.000 0.493 66 M N 0.247 119.929 119.600 0.135 0.000 2.274 66 M HA 0.284 4.758 4.480 -0.010 0.000 0.344 66 M C -0.680 175.781 176.300 0.268 0.000 1.161 66 M CA -0.078 55.268 55.300 0.078 0.000 1.126 66 M CB 1.019 33.618 32.600 -0.002 0.000 1.522 66 M HN 0.128 nan 8.290 nan 0.000 0.461 67 W N 0.810 122.150 121.300 0.067 0.000 3.025 67 W HA 0.522 5.175 4.660 -0.011 0.000 0.343 67 W C -1.930 174.684 176.519 0.158 0.000 1.246 67 W CA -0.952 56.451 57.345 0.097 0.000 1.178 67 W CB 0.525 29.970 29.460 -0.024 0.000 1.463 67 W HN 0.383 nan 8.180 nan 0.000 0.578 68 D N 2.154 122.807 120.400 0.422 0.000 2.359 68 D HA 0.344 4.978 4.640 -0.010 0.000 0.230 68 D C -1.530 175.020 176.300 0.417 0.000 1.118 68 D CA -2.454 51.694 54.000 0.246 0.000 0.844 68 D CB 2.049 42.957 40.800 0.180 0.000 1.059 68 D HN 0.033 nan 8.370 nan 0.000 0.493 69 P HA -0.121 nan 4.420 nan 0.000 0.216 69 P C 0.833 178.246 177.300 0.189 0.000 1.150 69 P CA 0.877 64.128 63.100 0.252 0.000 0.843 69 P CB 0.357 32.020 31.700 -0.061 0.000 0.787 70 N N -0.413 118.336 118.700 0.081 0.000 2.289 70 N HA -0.140 4.594 4.740 -0.010 0.000 0.184 70 N C 1.301 176.816 175.510 0.008 0.000 1.016 70 N CA 1.004 54.074 53.050 0.033 0.000 0.872 70 N CB -0.607 37.882 38.487 0.003 0.000 0.973 70 N HN 0.371 nan 8.380 nan 0.000 0.433 71 E N -1.196 119.010 120.200 0.011 0.000 2.489 71 E HA 0.005 4.349 4.350 -0.010 0.000 0.193 71 E C -0.298 176.014 176.600 -0.479 0.000 1.057 71 E CA 0.226 56.504 56.400 -0.202 0.000 0.866 71 E CB 0.202 29.766 29.700 -0.226 0.000 0.916 71 E HN 0.431 nan 8.360 nan 0.000 0.500 72 Y N -0.506 119.816 120.300 0.036 0.000 2.658 72 Y HA 0.271 4.815 4.550 -0.009 0.000 0.273 72 Y C 0.809 176.704 175.900 -0.009 0.000 0.992 72 Y CA -0.335 57.752 58.100 -0.021 0.000 1.105 72 Y CB 1.247 39.656 38.460 -0.085 0.000 1.188 72 Y HN 0.026 nan 8.280 nan 0.000 0.616 73 G N 1.662 110.506 108.800 0.073 0.000 2.273 73 G HA2 -0.421 3.533 3.960 -0.010 0.000 0.280 73 G HA3 -0.421 3.533 3.960 -0.010 0.000 0.280 73 G C 0.536 175.480 174.900 0.072 0.000 1.047 73 G CA 0.692 45.823 45.100 0.051 0.000 0.869 73 G HN 0.648 nan 8.290 nan 0.000 0.502 74 N N -1.868 116.888 118.700 0.094 0.000 2.725 74 N HA -0.201 4.533 4.740 -0.010 0.000 0.249 74 N C 0.367 175.951 175.510 0.124 0.000 1.103 74 N CA 1.372 54.473 53.050 0.084 0.000 0.707 74 N CB -1.407 37.102 38.487 0.037 0.000 1.043 74 N HN 0.859 nan 8.380 nan 0.000 0.553 75 I N 0.459 121.149 120.570 0.201 0.000 2.471 75 I HA 0.037 4.201 4.170 -0.010 0.000 0.286 75 I C 1.815 178.198 176.117 0.444 0.000 1.079 75 I CA 0.609 62.061 61.300 0.252 0.000 1.398 75 I CB 0.908 39.007 38.000 0.164 0.000 1.403 75 I HN 0.343 nan 8.210 nan 0.000 0.530 76 T N 0.107 114.872 114.554 0.352 0.000 2.990 76 T HA 0.175 4.519 4.350 -0.010 0.000 0.249 76 T C 0.037 175.027 174.700 0.483 0.000 1.039 76 T CA -0.069 62.225 62.100 0.323 0.000 1.036 76 T CB 0.073 69.035 68.868 0.157 0.000 0.994 76 T HN 0.675 nan 8.240 nan 0.000 0.489 77 D N 0.709 121.411 120.400 0.503 0.000 2.665 77 D HA 0.550 5.184 4.640 -0.010 0.000 0.287 77 D C -0.983 175.588 176.300 0.451 0.000 1.266 77 D CA -1.200 53.077 54.000 0.462 0.000 0.830 77 D CB 0.808 41.709 40.800 0.169 0.000 1.356 77 D HN 0.372 nan 8.370 nan 0.000 0.437 78 F N -2.867 117.173 119.950 0.151 0.000 2.703 78 F HA 0.729 5.249 4.527 -0.011 0.000 0.308 78 F C -1.090 174.737 175.800 0.045 0.000 1.126 78 F CA -1.239 56.793 58.000 0.052 0.000 0.959 78 F CB 1.228 40.208 39.000 -0.034 0.000 1.297 78 F HN 0.154 nan 8.300 nan 0.000 0.441 79 R N 1.370 121.961 120.500 0.151 0.000 2.390 79 R HA 0.675 5.009 4.340 -0.010 0.000 0.291 79 R C -0.463 175.951 176.300 0.190 0.000 1.070 79 R CA -0.075 56.067 56.100 0.070 0.000 1.014 79 R CB 1.311 31.657 30.300 0.076 0.000 1.007 79 R HN 0.882 nan 8.270 nan 0.000 0.466 80 T N 0.410 115.015 114.554 0.085 0.000 2.894 80 T HA 0.284 4.628 4.350 -0.010 0.000 0.309 80 T C -0.823 173.897 174.700 0.033 0.000 1.208 80 T CA -0.592 61.601 62.100 0.155 0.000 1.016 80 T CB 1.207 70.278 68.868 0.339 0.000 1.192 80 T HN 0.488 nan 8.240 nan 0.000 0.491 81 S N 1.848 117.559 115.700 0.018 0.000 2.552 81 S HA 0.359 4.823 4.470 -0.010 0.000 0.289 81 S C 1.694 176.228 174.600 -0.111 0.000 1.304 81 S CA 0.254 58.431 58.200 -0.040 0.000 1.063 81 S CB 0.202 63.379 63.200 -0.038 0.000 0.848 81 S HN 0.923 nan 8.310 nan 0.000 0.499 82 A N 4.937 127.643 122.820 -0.191 0.000 2.019 82 A HA 0.072 4.386 4.320 -0.010 0.000 0.219 82 A C 2.329 179.786 177.584 -0.212 0.000 1.164 82 A CA 1.743 53.579 52.037 -0.335 0.000 0.644 82 A CB -1.203 17.407 19.000 -0.651 0.000 0.805 82 A HN 1.248 nan 8.150 nan 0.000 0.449 83 A N -0.117 122.614 122.820 -0.149 0.000 2.070 83 A HA -0.123 4.191 4.320 -0.010 0.000 0.220 83 A C 1.480 178.980 177.584 -0.140 0.000 1.159 83 A CA 1.653 53.619 52.037 -0.119 0.000 0.656 83 A CB -0.402 18.547 19.000 -0.086 0.000 0.800 83 A HN 0.438 nan 8.150 nan 0.000 0.453 84 D N -0.411 119.877 120.400 -0.185 0.000 2.347 84 D HA 0.118 4.751 4.640 -0.010 0.000 0.215 84 D C 0.803 176.892 176.300 -0.351 0.000 0.976 84 D CA 0.838 54.629 54.000 -0.349 0.000 0.884 84 D CB -0.043 40.493 40.800 -0.439 0.000 0.915 84 D HN 0.740 nan 8.370 nan 0.000 0.526 85 I N -4.877 115.621 120.570 -0.120 0.000 3.042 85 I HA 0.477 4.641 4.170 -0.010 0.000 0.310 85 I C -0.820 175.397 176.117 0.166 0.000 1.117 85 I CA -1.593 59.754 61.300 0.078 0.000 1.003 85 I CB 1.743 39.851 38.000 0.180 0.000 1.228 85 I HN -0.237 nan 8.210 nan 0.000 0.443 86 W N 3.951 125.339 121.300 0.147 0.000 2.210 86 W HA 0.518 5.176 4.660 -0.004 0.000 0.330 86 W C -0.342 176.222 176.519 0.076 0.000 1.334 86 W CA 0.638 58.064 57.345 0.135 0.000 1.227 86 W CB 0.890 30.525 29.460 0.291 0.000 1.178 86 W HN 0.767 nan 8.180 nan 0.000 0.560 87 T N 4.664 118.669 114.554 -0.915 0.000 2.907 87 T HA 0.582 4.925 4.350 -0.010 0.000 0.292 87 T C -2.660 170.941 174.700 -1.832 0.000 1.043 87 T CA -2.262 59.158 62.100 -1.133 0.000 1.003 87 T CB 1.645 70.201 68.868 -0.520 0.000 1.084 87 T HN 0.276 nan 8.240 nan 0.000 0.483 88 P HA 0.236 nan 4.420 nan 0.000 0.275 88 P C -0.286 176.781 177.300 -0.390 0.000 1.228 88 P CA -0.233 62.309 63.100 -0.930 0.000 0.786 88 P CB 0.487 31.878 31.700 -0.515 0.000 0.927 89 D N 2.632 122.960 120.400 -0.120 0.000 3.085 89 D HA 0.046 4.680 4.640 -0.010 0.000 0.243 89 D C 0.019 176.401 176.300 0.138 0.000 1.232 89 D CA -0.246 53.771 54.000 0.028 0.000 0.913 89 D CB -0.492 40.384 40.800 0.126 0.000 1.108 89 D HN 0.079 nan 8.370 nan 0.000 0.468 90 I N 1.391 122.030 120.570 0.115 0.000 2.517 90 I HA 0.107 4.271 4.170 -0.010 0.000 0.285 90 I C 0.480 176.763 176.117 0.277 0.000 1.106 90 I CA 0.260 61.689 61.300 0.216 0.000 1.402 90 I CB 0.240 38.355 38.000 0.192 0.000 1.399 90 I HN 0.021 nan 8.210 nan 0.000 0.535 91 T N 5.070 119.831 114.554 0.345 0.000 2.893 91 T HA 0.606 4.950 4.350 -0.010 0.000 0.293 91 T C -0.001 174.878 174.700 0.299 0.000 1.027 91 T CA -0.610 61.675 62.100 0.308 0.000 0.988 91 T CB 2.065 71.104 68.868 0.285 0.000 1.043 91 T HN 0.670 nan 8.240 nan 0.000 0.461 92 A N 1.561 124.463 122.820 0.137 0.000 2.409 92 A HA 0.373 4.687 4.320 -0.010 0.000 0.262 92 A C 0.651 178.242 177.584 0.011 0.000 1.113 92 A CA -0.242 51.648 52.037 -0.245 0.000 0.790 92 A CB -0.173 18.612 19.000 -0.358 0.000 1.046 92 A HN 0.999 nan 8.150 nan 0.000 0.496 93 Y N 2.988 123.230 120.300 -0.096 0.000 2.242 93 Y HA -0.129 4.416 4.550 -0.008 0.000 0.291 93 Y C 2.027 177.972 175.900 0.074 0.000 1.137 93 Y CA 2.341 60.484 58.100 0.072 0.000 1.181 93 Y CB 0.206 38.671 38.460 0.009 0.000 0.989 93 Y HN 0.633 nan 8.280 nan 0.000 0.527 94 S N -0.315 115.409 115.700 0.040 0.000 2.581 94 S HA 0.275 4.739 4.470 -0.010 0.000 0.245 94 S C 0.104 174.739 174.600 0.058 0.000 1.115 94 S CA -0.232 57.987 58.200 0.031 0.000 1.093 94 S CB -0.764 62.523 63.200 0.145 0.000 0.853 94 S HN 0.336 nan 8.310 nan 0.000 0.479 95 S N 1.210 116.918 115.700 0.014 0.000 2.576 95 S HA 0.351 4.814 4.470 -0.010 0.000 0.276 95 S C 1.009 175.616 174.600 0.012 0.000 1.339 95 S CA 0.231 58.459 58.200 0.047 0.000 1.039 95 S CB 1.016 64.231 63.200 0.025 0.000 0.902 95 S HN 0.606 nan 8.310 nan 0.000 0.516 96 T N -0.374 114.196 114.554 0.027 0.000 3.010 96 T HA 0.372 4.715 4.350 -0.010 0.000 0.257 96 T C 0.467 175.164 174.700 -0.005 0.000 1.020 96 T CA -0.480 61.618 62.100 -0.002 0.000 0.938 96 T CB -0.142 68.721 68.868 -0.008 0.000 1.049 96 T HN 0.693 nan 8.240 nan 0.000 0.522 97 R N 1.032 121.538 120.500 0.009 0.000 2.740 97 R HA 0.543 4.877 4.340 -0.010 0.000 0.273 97 R C -3.181 173.122 176.300 0.004 0.000 0.998 97 R CA -2.135 53.967 56.100 0.004 0.000 0.900 97 R CB 1.061 31.371 30.300 0.016 0.000 1.223 97 R HN 0.050 nan 8.270 nan 0.000 0.466 98 P HA 0.009 nan 4.420 nan 0.000 0.266 98 P C -0.349 176.962 177.300 0.018 0.000 1.195 98 P CA -0.277 62.815 63.100 -0.013 0.000 0.768 98 P CB 0.465 32.150 31.700 -0.024 0.000 0.838 99 V N 3.870 123.804 119.914 0.033 0.000 2.763 99 V HA -0.054 4.060 4.120 -0.010 0.000 0.306 99 V C 0.708 176.820 176.094 0.031 0.000 1.059 99 V CA 0.550 62.888 62.300 0.063 0.000 1.138 99 V CB -0.021 31.860 31.823 0.097 0.000 0.940 99 V HN 0.509 nan 8.190 nan 0.000 0.489 100 Q N 3.004 122.819 119.800 0.026 0.000 2.325 100 Q HA 0.457 4.791 4.340 -0.010 0.000 0.262 100 Q C -0.948 175.041 176.000 -0.019 0.000 0.968 100 Q CA -0.593 55.213 55.803 0.004 0.000 0.877 100 Q CB 2.130 30.871 28.738 0.006 0.000 1.253 100 Q HN 0.601 nan 8.270 nan 0.000 0.448 101 V N 5.003 124.905 119.914 -0.020 0.000 2.461 101 V HA 0.091 4.204 4.120 -0.010 0.000 0.275 101 V C 0.736 176.806 176.094 -0.040 0.000 1.047 101 V CA 0.169 62.448 62.300 -0.034 0.000 0.955 101 V CB 0.822 32.639 31.823 -0.011 0.000 0.988 101 V HN 0.789 nan 8.190 nan 0.000 0.471 102 L N 4.128 125.315 121.223 -0.061 0.000 2.693 102 L HA 0.267 4.600 4.340 -0.010 0.000 0.235 102 L C 0.704 177.542 176.870 -0.054 0.000 1.127 102 L CA 0.165 54.974 54.840 -0.052 0.000 0.914 102 L CB 0.352 42.378 42.059 -0.055 0.000 1.193 102 L HN 0.783 nan 8.230 nan 0.000 0.502 103 S N -1.939 113.723 115.700 -0.062 0.000 2.627 103 S HA 0.669 5.133 4.470 -0.010 0.000 0.283 103 S C -2.916 171.667 174.600 -0.028 0.000 1.127 103 S CA -1.635 56.526 58.200 -0.064 0.000 0.863 103 S CB 1.789 64.916 63.200 -0.122 0.000 1.121 103 S HN -0.270 nan 8.310 nan 0.000 0.479 104 P HA 0.167 nan 4.420 nan 0.000 0.265 104 P C -0.925 176.424 177.300 0.082 0.000 1.187 104 P CA 0.099 63.212 63.100 0.022 0.000 0.766 104 P CB 0.178 31.886 31.700 0.013 0.000 0.820 105 Q N 2.870 122.743 119.800 0.123 0.000 2.569 105 Q HA 0.430 4.764 4.340 -0.010 0.000 0.226 105 Q C -0.311 175.779 176.000 0.150 0.000 1.136 105 Q CA 0.163 56.127 55.803 0.269 0.000 0.947 105 Q CB 0.000 28.875 28.738 0.227 0.000 1.218 105 Q HN 0.459 nan 8.270 nan 0.000 0.547 106 I N 0.700 121.396 120.570 0.210 0.000 2.533 106 I HA 0.685 4.849 4.170 -0.010 0.000 0.290 106 I C -0.381 175.812 176.117 0.128 0.000 1.056 106 I CA -0.995 60.353 61.300 0.081 0.000 1.057 106 I CB 2.103 40.140 38.000 0.061 0.000 1.240 106 I HN 0.331 nan 8.210 nan 0.000 0.423 107 A N 5.569 128.377 122.820 -0.019 0.000 2.313 107 A HA 0.920 5.234 4.320 -0.010 0.000 0.323 107 A C -0.968 176.556 177.584 -0.101 0.000 1.133 107 A CA -0.603 51.418 52.037 -0.027 0.000 0.847 107 A CB 1.671 20.560 19.000 -0.185 0.000 1.308 107 A HN 0.405 nan 8.150 nan 0.000 0.475 108 V N 0.935 120.757 119.914 -0.153 0.000 2.444 108 V HA 0.429 4.543 4.120 -0.010 0.000 0.294 108 V C -0.583 175.316 176.094 -0.325 0.000 1.022 108 V CA -0.466 61.700 62.300 -0.224 0.000 0.850 108 V CB 1.365 33.107 31.823 -0.135 0.000 0.992 108 V HN 0.620 nan 8.190 nan 0.000 0.426 109 V N 4.089 123.698 119.914 -0.510 0.000 2.427 109 V HA 0.524 4.638 4.120 -0.010 0.000 0.286 109 V C 0.426 176.412 176.094 -0.180 0.000 1.034 109 V CA -0.222 61.825 62.300 -0.422 0.000 0.893 109 V CB 1.799 33.298 31.823 -0.541 0.000 0.982 109 V HN 0.923 nan 8.190 nan 0.000 0.452 110 T N 2.301 116.767 114.554 -0.147 0.000 2.952 110 T HA 0.298 4.642 4.350 -0.010 0.000 0.286 110 T C 1.136 175.495 174.700 -0.567 0.000 1.024 110 T CA -0.055 61.935 62.100 -0.182 0.000 1.029 110 T CB 1.152 69.872 68.868 -0.245 0.000 1.094 110 T HN 0.990 nan 8.240 nan 0.000 0.515 111 H N 0.515 118.986 119.070 -0.999 0.000 2.489 111 H HA -0.060 4.489 4.556 -0.010 0.000 0.293 111 H C 1.350 176.131 175.328 -0.912 0.000 1.066 111 H CA 1.704 56.632 56.048 -1.866 0.000 1.305 111 H CB -0.149 28.699 29.762 -1.524 0.000 1.386 111 H HN 0.538 nan 8.280 nan 0.000 0.551 112 D N -0.059 119.727 120.400 -1.023 0.000 2.336 112 D HA 0.053 4.687 4.640 -0.010 0.000 0.229 112 D C 1.624 177.717 176.300 -0.345 0.000 1.061 112 D CA 0.561 54.210 54.000 -0.585 0.000 0.875 112 D CB -0.533 39.940 40.800 -0.546 0.000 0.904 112 D HN 0.690 nan 8.370 nan 0.000 0.525 113 G N 0.355 108.964 108.800 -0.318 0.000 2.176 113 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.253 113 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.253 113 G C 0.345 175.133 174.900 -0.187 0.000 0.979 113 G CA 0.387 45.390 45.100 -0.162 0.000 0.641 113 G HN 0.777 nan 8.290 nan 0.000 0.530 114 S N -0.620 114.927 115.700 -0.254 0.000 2.565 114 S HA 0.727 5.191 4.470 -0.010 0.000 0.274 114 S C 0.003 174.383 174.600 -0.367 0.000 1.309 114 S CA -0.195 57.836 58.200 -0.283 0.000 1.043 114 S CB 2.706 65.755 63.200 -0.252 0.000 0.939 114 S HN 1.076 nan 8.310 nan 0.000 0.504 115 V N 3.628 123.193 119.914 -0.580 0.000 2.680 115 V HA 0.592 4.706 4.120 -0.010 0.000 0.309 115 V C -0.326 175.334 176.094 -0.724 0.000 1.052 115 V CA -0.749 61.102 62.300 -0.749 0.000 0.908 115 V CB 1.730 32.822 31.823 -1.217 0.000 1.001 115 V HN 1.039 nan 8.190 nan 0.000 0.431 116 M N 4.871 124.198 119.600 -0.454 0.000 2.395 116 M HA 0.731 5.205 4.480 -0.010 0.000 0.307 116 M C -2.258 173.999 176.300 -0.073 0.000 1.091 116 M CA -0.512 54.630 55.300 -0.264 0.000 0.919 116 M CB 1.967 34.471 32.600 -0.161 0.000 1.662 116 M HN 0.647 nan 8.290 nan 0.000 0.440 117 F N 6.393 126.247 119.950 -0.160 0.000 2.573 117 F HA 0.623 5.141 4.527 -0.015 0.000 0.316 117 F C -1.772 174.007 175.800 -0.035 0.000 1.148 117 F CA -1.199 56.772 58.000 -0.049 0.000 0.940 117 F CB 1.426 40.494 39.000 0.114 0.000 1.214 117 F HN 0.503 nan 8.300 nan 0.000 0.448 118 I N 8.011 128.337 120.570 -0.407 0.000 2.862 118 I HA 0.236 4.400 4.170 -0.010 0.000 0.285 118 I C -2.553 173.206 176.117 -0.596 0.000 1.339 118 I CA -1.519 59.512 61.300 -0.450 0.000 1.002 118 I CB 1.031 38.853 38.000 -0.297 0.000 1.618 118 I HN 0.292 nan 8.210 nan 0.000 0.593 119 P HA 0.278 nan 4.420 nan 0.000 0.280 119 P C -0.341 176.759 177.300 -0.334 0.000 1.244 119 P CA -0.096 62.664 63.100 -0.567 0.000 0.784 119 P CB 1.703 33.035 31.700 -0.613 0.000 0.913 120 A N 3.826 126.497 122.820 -0.248 0.000 2.309 120 A HA 0.475 4.789 4.320 -0.010 0.000 0.298 120 A C -0.067 177.386 177.584 -0.219 0.000 1.165 120 A CA -0.279 51.674 52.037 -0.140 0.000 0.821 120 A CB 0.402 19.379 19.000 -0.039 0.000 1.102 120 A HN 0.605 nan 8.150 nan 0.000 0.500 121 Q N 0.113 119.679 119.800 -0.389 0.000 2.416 121 Q HA 0.496 4.830 4.340 -0.010 0.000 0.281 121 Q C -0.831 174.972 176.000 -0.329 0.000 1.067 121 Q CA -0.774 54.805 55.803 -0.373 0.000 0.809 121 Q CB 2.858 31.328 28.738 -0.446 0.000 1.418 121 Q HN 0.790 nan 8.270 nan 0.000 0.411 122 R N 1.725 122.166 120.500 -0.098 0.000 2.338 122 R HA 0.590 4.924 4.340 -0.010 0.000 0.317 122 R C -1.739 174.647 176.300 0.142 0.000 0.968 122 R CA -0.547 55.574 56.100 0.036 0.000 0.849 122 R CB 0.750 31.071 30.300 0.034 0.000 1.128 122 R HN 0.526 nan 8.270 nan 0.000 0.448 123 L N 3.018 124.413 121.223 0.288 0.000 2.356 123 L HA 0.476 4.810 4.340 -0.010 0.000 0.277 123 L C -1.219 175.826 176.870 0.292 0.000 0.996 123 L CA -0.006 55.025 54.840 0.318 0.000 0.822 123 L CB 2.414 44.753 42.059 0.467 0.000 1.256 123 L HN 0.602 nan 8.230 nan 0.000 0.413 124 S N 5.333 121.161 115.700 0.212 0.000 2.475 124 S HA 0.730 5.194 4.470 -0.010 0.000 0.281 124 S C -0.695 174.043 174.600 0.230 0.000 1.198 124 S CA -0.313 57.992 58.200 0.176 0.000 1.063 124 S CB 0.277 63.521 63.200 0.074 0.000 0.972 124 S HN 0.511 nan 8.310 nan 0.000 0.486 125 F N 0.160 120.109 119.950 -0.001 0.000 2.650 125 F HA 0.686 5.205 4.527 -0.013 0.000 0.320 125 F C -0.800 174.990 175.800 -0.018 0.000 1.091 125 F CA -1.677 56.309 58.000 -0.023 0.000 0.962 125 F CB 0.993 39.963 39.000 -0.050 0.000 1.363 125 F HN 0.258 nan 8.300 nan 0.000 0.482 126 M N 3.062 122.624 119.600 -0.063 0.000 2.251 126 M HA 0.353 4.827 4.480 -0.010 0.000 0.346 126 M C -0.818 175.320 176.300 -0.269 0.000 1.499 126 M CA 0.034 55.248 55.300 -0.143 0.000 1.128 126 M CB 0.437 33.038 32.600 0.003 0.000 1.809 126 M HN 0.714 nan 8.290 nan 0.000 0.464 127 c N 3.893 122.290 118.600 -0.339 0.000 2.947 127 c HA 0.306 4.870 4.570 -0.010 0.000 0.401 127 c C -1.282 172.721 174.090 -0.144 0.000 1.019 127 c CA -0.982 55.182 56.329 -0.275 0.000 1.230 127 c CB 1.287 43.440 42.510 -0.595 0.000 1.644 127 c HN 0.879 nan 8.230 nan 0.000 0.523 128 D N 6.932 127.294 120.400 -0.063 0.000 2.365 128 D HA 0.354 4.988 4.640 -0.010 0.000 0.237 128 D C -1.092 175.183 176.300 -0.041 0.000 1.190 128 D CA -1.855 52.117 54.000 -0.046 0.000 0.867 128 D CB 1.445 42.225 40.800 -0.033 0.000 1.050 128 D HN 0.557 nan 8.370 nan 0.000 0.491 129 P HA 0.001 nan 4.420 nan 0.000 0.253 129 P C -0.197 177.047 177.300 -0.094 0.000 1.281 129 P CA -0.132 62.935 63.100 -0.055 0.000 0.792 129 P CB -0.280 31.424 31.700 0.006 0.000 1.193 130 T N 0.629 115.141 114.554 -0.070 0.000 2.905 130 T HA 0.277 4.621 4.350 -0.010 0.000 0.299 130 T C 1.542 176.185 174.700 -0.094 0.000 1.024 130 T CA 1.243 63.306 62.100 -0.062 0.000 1.151 130 T CB -0.120 68.721 68.868 -0.045 0.000 0.987 130 T HN 0.372 nan 8.240 nan 0.000 0.535 131 G N 1.763 110.517 108.800 -0.077 0.000 2.175 131 G HA2 -0.292 3.661 3.960 -0.010 0.000 0.244 131 G HA3 -0.292 3.661 3.960 -0.010 0.000 0.244 131 G C 1.020 175.852 174.900 -0.114 0.000 0.982 131 G CA 0.168 45.215 45.100 -0.088 0.000 0.641 131 G HN 0.710 nan 8.290 nan 0.000 0.527 132 V N 2.012 121.847 119.914 -0.131 0.000 2.594 132 V HA -0.020 4.094 4.120 -0.010 0.000 0.253 132 V C 1.977 178.074 176.094 0.005 0.000 1.069 132 V CA 2.690 64.915 62.300 -0.125 0.000 1.082 132 V CB -0.161 31.615 31.823 -0.079 0.000 0.680 132 V HN 0.672 nan 8.190 nan 0.000 0.469 133 D N 0.019 120.428 120.400 0.015 0.000 2.538 133 D HA 0.082 4.716 4.640 -0.010 0.000 0.234 133 D C 0.445 176.747 176.300 0.004 0.000 1.191 133 D CA 0.584 54.600 54.000 0.027 0.000 0.828 133 D CB -0.014 40.805 40.800 0.031 0.000 0.981 133 D HN 0.580 nan 8.370 nan 0.000 0.490 134 S N -1.487 114.205 115.700 -0.013 0.000 2.709 134 S HA 0.340 4.804 4.470 -0.010 0.000 0.302 134 S C 0.892 175.482 174.600 -0.018 0.000 1.127 134 S CA -0.732 57.457 58.200 -0.018 0.000 0.905 134 S CB 2.597 65.779 63.200 -0.029 0.000 1.151 134 S HN -0.093 nan 8.310 nan 0.000 0.510 135 E N 0.965 121.156 120.200 -0.015 0.000 2.085 135 E HA -0.195 4.148 4.350 -0.010 0.000 0.194 135 E C 1.603 178.190 176.600 -0.022 0.000 0.994 135 E CA 2.109 58.501 56.400 -0.013 0.000 0.801 135 E CB -0.076 29.617 29.700 -0.011 0.000 0.743 135 E HN 0.707 nan 8.360 nan 0.000 0.453 136 E N -0.346 119.834 120.200 -0.034 0.000 2.442 136 E HA 0.128 4.472 4.350 -0.010 0.000 0.195 136 E C 1.189 177.745 176.600 -0.073 0.000 1.030 136 E CA 0.677 57.051 56.400 -0.044 0.000 0.869 136 E CB -0.294 29.382 29.700 -0.040 0.000 0.857 136 E HN 0.245 nan 8.360 nan 0.000 0.505 137 G N 1.293 110.037 108.800 -0.093 0.000 2.796 137 G HA2 -0.058 3.896 3.960 -0.010 0.000 0.226 137 G HA3 -0.058 3.896 3.960 -0.010 0.000 0.226 137 G C -0.144 174.600 174.900 -0.261 0.000 1.381 137 G CA -0.147 44.849 45.100 -0.173 0.000 0.867 137 G HN 0.654 nan 8.290 nan 0.000 0.552 138 A N -1.047 121.466 122.820 -0.511 0.000 2.269 138 A HA 0.938 5.252 4.320 -0.010 0.000 0.319 138 A C 0.371 177.673 177.584 -0.470 0.000 1.110 138 A CA 0.656 52.360 52.037 -0.555 0.000 0.847 138 A CB 1.409 19.914 19.000 -0.825 0.000 1.161 138 A HN 1.676 nan 8.150 nan 0.000 0.497 139 T N 0.295 114.724 114.554 -0.208 0.000 2.928 139 T HA 0.539 4.882 4.350 -0.010 0.000 0.296 139 T C -1.004 173.749 174.700 0.088 0.000 1.000 139 T CA -0.193 61.892 62.100 -0.024 0.000 0.989 139 T CB 0.728 69.584 68.868 -0.019 0.000 1.005 139 T HN 0.756 nan 8.240 nan 0.000 0.442 140 c N 2.205 120.940 118.600 0.225 0.000 2.994 140 c HA 1.008 5.572 4.570 -0.010 0.000 0.304 140 c C -0.329 173.895 174.090 0.223 0.000 1.273 140 c CA -0.612 55.874 56.329 0.261 0.000 1.537 140 c CB 1.468 44.217 42.510 0.397 0.000 2.001 140 c HN 1.084 nan 8.230 nan 0.000 0.471 141 A N 0.720 123.670 122.820 0.217 0.000 2.515 141 A HA 0.898 5.212 4.320 -0.010 0.000 0.298 141 A C -1.494 176.116 177.584 0.043 0.000 1.059 141 A CA -0.481 51.603 52.037 0.079 0.000 0.698 141 A CB 1.667 20.693 19.000 0.043 0.000 1.289 141 A HN 1.525 nan 8.150 nan 0.000 0.404 142 V N 2.525 122.331 119.914 -0.180 0.000 2.777 142 V HA 0.652 4.766 4.120 -0.010 0.000 0.306 142 V C -1.083 174.790 176.094 -0.368 0.000 1.112 142 V CA -0.677 61.429 62.300 -0.322 0.000 0.917 142 V CB 2.023 33.398 31.823 -0.747 0.000 1.018 142 V HN 1.115 nan 8.190 nan 0.000 0.426 143 K N 5.119 125.341 120.400 -0.296 0.000 2.123 143 K HA 0.772 5.085 4.320 -0.010 0.000 0.259 143 K C -1.555 174.856 176.600 -0.315 0.000 0.960 143 K CA -0.539 55.642 56.287 -0.177 0.000 0.872 143 K CB 1.964 34.433 32.500 -0.051 0.000 1.079 143 K HN 0.415 nan 8.250 nan 0.000 0.440 144 F N 0.048 120.032 119.950 0.057 0.000 2.532 144 F HA 0.676 5.195 4.527 -0.014 0.000 0.321 144 F C 0.451 176.360 175.800 0.181 0.000 1.089 144 F CA -0.272 57.821 58.000 0.154 0.000 0.926 144 F CB 2.860 42.010 39.000 0.251 0.000 1.168 144 F HN 0.895 nan 8.300 nan 0.000 0.459 145 G N 0.214 109.236 108.800 0.369 0.000 2.506 145 G HA2 0.379 4.332 3.960 -0.010 0.000 0.292 145 G HA3 0.379 4.332 3.960 -0.010 0.000 0.292 145 G C -1.673 173.408 174.900 0.301 0.000 1.425 145 G CA -0.919 44.355 45.100 0.291 0.000 0.788 145 G HN 0.596 nan 8.290 nan 0.000 0.490 146 S N -0.176 115.696 115.700 0.286 0.000 2.533 146 S HA 0.106 4.569 4.470 -0.010 0.000 0.282 146 S C 1.071 175.882 174.600 0.352 0.000 1.304 146 S CA -0.099 58.300 58.200 0.331 0.000 1.063 146 S CB 0.184 63.602 63.200 0.364 0.000 0.881 146 S HN 0.573 nan 8.310 nan 0.000 0.493 147 W N 4.731 126.117 121.300 0.144 0.000 2.409 147 W HA -0.064 4.597 4.660 0.002 0.000 0.299 147 W C 1.420 177.983 176.519 0.073 0.000 1.203 147 W CA 1.808 59.184 57.345 0.052 0.000 1.298 147 W CB -0.101 29.361 29.460 0.004 0.000 1.127 147 W HN 0.734 nan 8.180 nan 0.000 0.528 148 V N -3.178 116.874 119.914 0.229 0.000 3.605 148 V HA 0.229 4.343 4.120 -0.010 0.000 0.284 148 V C -0.556 175.525 176.094 -0.022 0.000 1.386 148 V CA -0.097 62.234 62.300 0.052 0.000 1.053 148 V CB -0.919 30.845 31.823 -0.098 0.000 0.857 148 V HN -0.035 nan 8.190 nan 0.000 0.436 149 Y N 2.593 123.034 120.300 0.236 0.000 2.328 149 Y HA 0.698 5.241 4.550 -0.011 0.000 0.337 149 Y C 1.101 176.772 175.900 -0.383 0.000 1.008 149 Y CA -0.247 57.865 58.100 0.020 0.000 1.129 149 Y CB 1.583 40.083 38.460 0.068 0.000 1.185 149 Y HN 0.306 nan 8.280 nan 0.000 0.476 150 S N 0.821 116.190 115.700 -0.553 0.000 2.641 150 S HA 0.265 4.729 4.470 -0.010 0.000 0.261 150 S C 1.593 175.950 174.600 -0.404 0.000 1.257 150 S CA -0.246 57.339 58.200 -1.024 0.000 0.983 150 S CB 0.848 63.682 63.200 -0.611 0.000 0.990 150 S HN 0.916 nan 8.310 nan 0.000 0.572 151 G N -0.387 108.165 108.800 -0.413 0.000 2.479 151 G HA2 -0.098 3.855 3.960 -0.010 0.000 0.220 151 G HA3 -0.098 3.855 3.960 -0.010 0.000 0.220 151 G C 0.719 175.438 174.900 -0.301 0.000 1.115 151 G CA 0.399 45.303 45.100 -0.327 0.000 0.757 151 G HN 0.626 nan 8.290 nan 0.000 0.560 152 F N 0.356 120.245 119.950 -0.102 0.000 2.558 152 F HA 0.204 4.724 4.527 -0.011 0.000 0.298 152 F C 2.433 178.207 175.800 -0.043 0.000 1.119 152 F CA 0.994 58.960 58.000 -0.056 0.000 1.451 152 F CB 0.276 39.249 39.000 -0.045 0.000 1.091 152 F HN 0.176 nan 8.300 nan 0.000 0.563 153 E N -0.590 119.675 120.200 0.107 0.000 2.288 153 E HA 0.298 4.642 4.350 -0.010 0.000 0.200 153 E C 0.159 176.724 176.600 -0.058 0.000 0.880 153 E CA 0.370 56.795 56.400 0.042 0.000 0.971 153 E CB 0.722 30.521 29.700 0.164 0.000 0.954 153 E HN 0.077 nan 8.360 nan 0.000 0.489 154 I N 1.656 122.211 120.570 -0.025 0.000 2.418 154 I HA 0.271 4.435 4.170 -0.010 0.000 0.287 154 I C -0.983 175.129 176.117 -0.009 0.000 1.008 154 I CA -0.875 60.417 61.300 -0.014 0.000 1.104 154 I CB 1.651 39.680 38.000 0.048 0.000 1.264 154 I HN -0.014 nan 8.210 nan 0.000 0.438 155 D N 6.510 126.908 120.400 -0.003 0.000 2.217 155 D HA 0.651 5.285 4.640 -0.010 0.000 0.248 155 D C -0.922 175.402 176.300 0.040 0.000 1.008 155 D CA -0.145 53.855 54.000 -0.001 0.000 0.914 155 D CB 1.611 42.402 40.800 -0.015 0.000 1.182 155 D HN 0.275 nan 8.370 nan 0.000 0.451 156 L N 1.462 122.714 121.223 0.049 0.000 2.319 156 L HA 0.625 4.959 4.340 -0.010 0.000 0.267 156 L C -0.058 176.849 176.870 0.063 0.000 1.011 156 L CA -0.886 53.999 54.840 0.075 0.000 0.818 156 L CB 1.777 43.897 42.059 0.101 0.000 1.316 156 L HN 0.477 nan 8.230 nan 0.000 0.432 157 K N -0.932 119.510 120.400 0.070 0.000 2.548 157 K HA 0.736 5.049 4.320 -0.010 0.000 0.282 157 K C -1.250 175.387 176.600 0.062 0.000 1.006 157 K CA -0.904 55.418 56.287 0.058 0.000 0.892 157 K CB 1.924 34.450 32.500 0.043 0.000 1.499 157 K HN 0.551 nan 8.250 nan 0.000 0.433 158 T N -2.383 112.204 114.554 0.055 0.000 2.932 158 T HA 0.353 4.697 4.350 -0.010 0.000 0.289 158 T C -0.311 174.410 174.700 0.036 0.000 1.039 158 T CA -0.734 61.397 62.100 0.052 0.000 1.024 158 T CB 1.531 70.439 68.868 0.066 0.000 1.090 158 T HN 0.515 nan 8.240 nan 0.000 0.496 159 D N 0.188 120.605 120.400 0.029 0.000 2.327 159 D HA 0.159 4.793 4.640 -0.010 0.000 0.205 159 D C 0.587 176.900 176.300 0.023 0.000 0.989 159 D CA 0.822 54.834 54.000 0.021 0.000 0.873 159 D CB 0.746 41.554 40.800 0.013 0.000 0.955 159 D HN 0.683 nan 8.370 nan 0.000 0.515 160 T N 0.104 114.676 114.554 0.031 0.000 2.923 160 T HA 0.169 4.513 4.350 -0.010 0.000 0.311 160 T C -0.743 173.982 174.700 0.041 0.000 1.183 160 T CA -0.711 61.407 62.100 0.031 0.000 1.020 160 T CB 1.813 70.697 68.868 0.028 0.000 1.165 160 T HN -0.166 nan 8.240 nan 0.000 0.482 161 D N 2.269 122.690 120.400 0.035 0.000 2.349 161 D HA 0.061 4.695 4.640 -0.010 0.000 0.224 161 D C 0.297 176.618 176.300 0.035 0.000 1.029 161 D CA 0.317 54.340 54.000 0.037 0.000 0.879 161 D CB 0.248 41.064 40.800 0.027 0.000 0.906 161 D HN 0.291 nan 8.370 nan 0.000 0.528 162 Q N 0.764 120.585 119.800 0.034 0.000 2.278 162 Q HA 0.316 4.650 4.340 -0.010 0.000 0.257 162 Q C -0.408 175.617 176.000 0.043 0.000 0.928 162 Q CA -0.726 55.095 55.803 0.030 0.000 0.932 162 Q CB 2.446 31.197 28.738 0.023 0.000 1.221 162 Q HN 0.039 nan 8.270 nan 0.000 0.434 163 V N 2.741 122.679 119.914 0.039 0.000 2.637 163 V HA -0.032 4.082 4.120 -0.010 0.000 0.296 163 V C 0.496 176.615 176.094 0.041 0.000 1.046 163 V CA -0.278 62.055 62.300 0.055 0.000 1.066 163 V CB 0.982 32.823 31.823 0.029 0.000 0.968 163 V HN 0.624 nan 8.190 nan 0.000 0.483 164 D N 4.229 124.660 120.400 0.051 0.000 2.358 164 D HA 0.135 4.769 4.640 -0.010 0.000 0.258 164 D C 0.438 176.760 176.300 0.036 0.000 1.223 164 D CA 0.267 54.290 54.000 0.039 0.000 0.886 164 D CB 0.911 41.735 40.800 0.040 0.000 1.120 164 D HN 0.469 nan 8.370 nan 0.000 0.482 165 L N 2.844 124.089 121.223 0.037 0.000 2.808 165 L HA 0.021 4.355 4.340 -0.010 0.000 0.246 165 L C 2.053 178.975 176.870 0.088 0.000 1.153 165 L CA -0.087 54.788 54.840 0.058 0.000 0.956 165 L CB 0.137 42.198 42.059 0.004 0.000 1.270 165 L HN 0.316 nan 8.230 nan 0.000 0.528 166 S N -1.301 114.438 115.700 0.065 0.000 2.481 166 S HA -0.085 4.379 4.470 -0.010 0.000 0.231 166 S C 1.532 176.178 174.600 0.078 0.000 0.996 166 S CA 0.899 59.139 58.200 0.066 0.000 0.942 166 S CB -0.161 63.070 63.200 0.052 0.000 0.768 166 S HN 0.426 nan 8.310 nan 0.000 0.520 167 S N -0.642 115.104 115.700 0.077 0.000 2.593 167 S HA 0.287 4.751 4.470 -0.010 0.000 0.236 167 S C -0.036 174.619 174.600 0.093 0.000 0.991 167 S CA -0.774 57.469 58.200 0.072 0.000 0.963 167 S CB -0.659 62.568 63.200 0.045 0.000 0.865 167 S HN 0.519 nan 8.310 nan 0.000 0.488 168 Y N 3.266 123.581 120.300 0.025 0.000 2.712 168 Y HA 0.106 4.650 4.550 -0.010 0.000 0.333 168 Y C 0.271 176.236 175.900 0.108 0.000 1.225 168 Y CA -0.829 57.303 58.100 0.053 0.000 1.499 168 Y CB 0.065 38.548 38.460 0.039 0.000 1.288 168 Y HN 0.363 nan 8.280 nan 0.000 0.575 169 Y N 6.516 126.443 120.300 -0.622 0.000 2.677 169 Y HA 0.226 4.771 4.550 -0.008 0.000 0.335 169 Y C 0.919 176.717 175.900 -0.169 0.000 1.162 169 Y CA -0.467 57.425 58.100 -0.347 0.000 1.483 169 Y CB 0.486 38.728 38.460 -0.364 0.000 1.209 169 Y HN 0.771 nan 8.280 nan 0.000 0.528 170 A N 3.562 126.183 122.820 -0.332 0.000 2.067 170 A HA -0.061 4.253 4.320 -0.010 0.000 0.219 170 A C 1.613 178.929 177.584 -0.446 0.000 1.158 170 A CA 1.504 53.389 52.037 -0.253 0.000 0.661 170 A CB -0.281 18.645 19.000 -0.123 0.000 0.801 170 A HN 0.626 nan 8.150 nan 0.000 0.452 171 S N -0.228 114.843 115.700 -1.049 0.000 2.588 171 S HA 0.239 4.703 4.470 -0.010 0.000 0.245 171 S C 0.481 174.699 174.600 -0.636 0.000 1.021 171 S CA -0.114 57.635 58.200 -0.752 0.000 1.006 171 S CB -0.029 62.849 63.200 -0.536 0.000 0.830 171 S HN 0.472 nan 8.310 nan 0.000 0.468 172 S N 1.668 117.071 115.700 -0.495 0.000 2.576 172 S HA 0.125 4.589 4.470 -0.010 0.000 0.272 172 S C 1.418 175.999 174.600 -0.031 0.000 1.352 172 S CA -0.226 57.970 58.200 -0.007 0.000 1.021 172 S CB 0.416 63.684 63.200 0.113 0.000 0.887 172 S HN 0.209 nan 8.310 nan 0.000 0.542 173 K N 1.468 121.817 120.400 -0.085 0.000 2.283 173 K HA -0.022 4.292 4.320 -0.010 0.000 0.202 173 K C -0.405 175.905 176.600 -0.484 0.000 1.048 173 K CA 1.159 57.226 56.287 -0.368 0.000 0.948 173 K CB -0.242 31.880 32.500 -0.630 0.000 0.742 173 K HN 0.626 nan 8.250 nan 0.000 0.458 174 Y N 1.418 121.830 120.300 0.187 0.000 2.350 174 Y HA 0.194 4.737 4.550 -0.011 0.000 0.338 174 Y C 0.116 176.171 175.900 0.259 0.000 0.961 174 Y CA -1.576 56.668 58.100 0.241 0.000 1.100 174 Y CB 1.204 39.848 38.460 0.306 0.000 1.179 174 Y HN -0.009 nan 8.280 nan 0.000 0.454 175 E N 2.784 123.168 120.200 0.308 0.000 2.266 175 E HA 0.486 4.830 4.350 -0.010 0.000 0.277 175 E C -0.920 175.736 176.600 0.093 0.000 1.018 175 E CA -0.786 55.716 56.400 0.169 0.000 0.840 175 E CB 1.439 31.199 29.700 0.101 0.000 1.082 175 E HN 0.351 nan 8.360 nan 0.000 0.395 176 I N 4.057 124.550 120.570 -0.129 0.000 2.352 176 I HA 0.028 4.191 4.170 -0.010 0.000 0.290 176 I C 1.082 177.167 176.117 -0.054 0.000 1.036 176 I CA -0.278 60.935 61.300 -0.146 0.000 1.336 176 I CB 0.644 38.394 38.000 -0.418 0.000 1.407 176 I HN 0.795 nan 8.210 nan 0.000 0.497 177 L N 4.396 125.625 121.223 0.010 0.000 2.127 177 L HA 0.019 4.353 4.340 -0.010 0.000 0.203 177 L C 0.835 177.700 176.870 -0.009 0.000 1.080 177 L CA 0.761 55.602 54.840 0.002 0.000 0.768 177 L CB -0.203 41.861 42.059 0.009 0.000 0.924 177 L HN 0.802 nan 8.230 nan 0.000 0.444 178 S N -1.371 114.328 115.700 -0.002 0.000 2.565 178 S HA 0.787 5.251 4.470 -0.010 0.000 0.269 178 S C -1.090 173.506 174.600 -0.008 0.000 1.153 178 S CA -0.399 57.795 58.200 -0.009 0.000 0.835 178 S CB 2.468 65.667 63.200 -0.001 0.000 1.122 178 S HN 0.112 nan 8.310 nan 0.000 0.462 179 A N 1.412 124.222 122.820 -0.017 0.000 2.456 179 A HA 0.826 5.140 4.320 -0.010 0.000 0.288 179 A C -0.283 177.292 177.584 -0.014 0.000 1.042 179 A CA -0.268 51.755 52.037 -0.022 0.000 0.738 179 A CB 1.072 20.045 19.000 -0.044 0.000 1.266 179 A HN 1.789 nan 8.150 nan 0.000 0.407 180 T N -0.168 114.377 114.554 -0.015 0.000 2.916 180 T HA 0.773 5.117 4.350 -0.010 0.000 0.292 180 T C -0.755 173.939 174.700 -0.011 0.000 1.055 180 T CA -0.676 61.422 62.100 -0.003 0.000 1.009 180 T CB 1.698 70.567 68.868 0.002 0.000 1.118 180 T HN 0.980 nan 8.240 nan 0.000 0.497 181 Q N 0.709 120.521 119.800 0.021 0.000 2.310 181 Q HA 0.631 4.965 4.340 -0.010 0.000 0.270 181 Q C -1.544 174.489 176.000 0.055 0.000 1.025 181 Q CA -0.889 54.939 55.803 0.042 0.000 0.772 181 Q CB 1.890 30.706 28.738 0.129 0.000 1.253 181 Q HN 0.637 nan 8.270 nan 0.000 0.450 182 T N 2.087 116.671 114.554 0.049 0.000 2.879 182 T HA 0.355 4.699 4.350 -0.010 0.000 0.290 182 T C -0.727 174.007 174.700 0.056 0.000 0.993 182 T CA -0.726 61.401 62.100 0.044 0.000 0.975 182 T CB 1.605 70.487 68.868 0.024 0.000 0.981 182 T HN 0.581 nan 8.240 nan 0.000 0.439 183 R N 2.742 123.276 120.500 0.057 0.000 2.489 183 R HA 0.262 4.596 4.340 -0.010 0.000 0.287 183 R C -0.436 175.887 176.300 0.038 0.000 1.053 183 R CA 0.225 56.360 56.100 0.058 0.000 1.036 183 R CB 0.441 30.772 30.300 0.052 0.000 0.966 183 R HN 0.652 nan 8.270 nan 0.000 0.432 184 Q N 2.068 121.891 119.800 0.039 0.000 2.484 184 Q HA 0.513 4.847 4.340 -0.010 0.000 0.285 184 Q C -1.395 174.616 176.000 0.019 0.000 1.097 184 Q CA -1.198 54.616 55.803 0.019 0.000 0.802 184 Q CB 2.906 31.649 28.738 0.008 0.000 1.444 184 Q HN 0.357 nan 8.270 nan 0.000 0.429 185 V N 1.152 121.067 119.914 0.002 0.000 2.588 185 V HA 0.509 4.623 4.120 -0.010 0.000 0.304 185 V C -0.858 175.226 176.094 -0.016 0.000 1.042 185 V CA -0.665 61.633 62.300 -0.004 0.000 0.877 185 V CB 1.762 33.574 31.823 -0.018 0.000 0.996 185 V HN 0.708 nan 8.190 nan 0.000 0.425 186 Q N 1.181 120.964 119.800 -0.030 0.000 2.462 186 Q HA 0.597 4.931 4.340 -0.010 0.000 0.285 186 Q C -1.587 174.289 176.000 -0.208 0.000 1.035 186 Q CA -0.735 54.987 55.803 -0.135 0.000 0.799 186 Q CB 2.806 31.376 28.738 -0.280 0.000 1.452 186 Q HN 0.861 nan 8.270 nan 0.000 0.404 187 H N -0.278 118.580 119.070 -0.354 0.000 2.533 187 H HA 0.628 5.178 4.556 -0.010 0.000 0.343 187 H C -1.317 173.652 175.328 -0.598 0.000 1.160 187 H CA -0.108 55.793 56.048 -0.246 0.000 1.218 187 H CB 0.965 30.658 29.762 -0.116 0.000 1.566 187 H HN 0.437 nan 8.280 nan 0.000 0.522 188 Y N -0.585 119.736 120.300 0.035 0.000 2.524 188 Y HA 0.156 4.701 4.550 -0.008 0.000 0.347 188 Y C 1.257 177.147 175.900 -0.016 0.000 1.005 188 Y CA -0.777 57.286 58.100 -0.061 0.000 1.025 188 Y CB 2.149 40.461 38.460 -0.246 0.000 1.275 188 Y HN 0.638 nan 8.280 nan 0.000 0.460 189 S N -0.156 115.619 115.700 0.124 0.000 2.400 189 S HA -0.260 4.204 4.470 -0.010 0.000 0.232 189 S C 2.015 176.655 174.600 0.066 0.000 1.025 189 S CA 1.718 59.964 58.200 0.075 0.000 0.993 189 S CB -0.645 62.589 63.200 0.057 0.000 0.808 189 S HN 0.927 nan 8.310 nan 0.000 0.478 190 C N 0.613 119.941 119.300 0.046 0.000 2.411 190 C HA 0.102 4.556 4.460 -0.010 0.000 0.279 190 C C 1.127 176.154 174.990 0.062 0.000 1.288 190 C CA -1.243 57.790 59.018 0.025 0.000 1.764 190 C CB -1.789 25.926 27.740 -0.041 0.000 1.974 190 C HN 0.539 nan 8.230 nan 0.000 0.498 191 C N 0.355 119.719 119.300 0.106 0.000 2.686 191 C HA 0.502 4.956 4.460 -0.010 0.000 0.318 191 C C -1.289 173.828 174.990 0.212 0.000 1.160 191 C CA -0.616 58.500 59.018 0.162 0.000 1.396 191 C CB 1.582 29.466 27.740 0.240 0.000 1.924 191 C HN 0.280 nan 8.230 nan 0.000 0.471 192 P HA -0.008 nan 4.420 nan 0.000 0.225 192 P C -0.016 177.468 177.300 0.306 0.000 1.156 192 P CA 1.113 64.363 63.100 0.250 0.000 0.787 192 P CB 0.303 32.105 31.700 0.170 0.000 0.802 193 E N 2.195 122.546 120.200 0.252 0.000 2.338 193 E HA 0.212 4.556 4.350 -0.010 0.000 0.272 193 E C -2.121 174.464 176.600 -0.026 0.000 1.029 193 E CA -2.250 54.283 56.400 0.221 0.000 0.872 193 E CB -0.432 29.455 29.700 0.312 0.000 1.015 193 E HN 0.282 nan 8.360 nan 0.000 0.417 194 P HA 0.050 nan 4.420 nan 0.000 0.274 194 P C -1.092 176.134 177.300 -0.122 0.000 1.231 194 P CA -0.069 62.762 63.100 -0.449 0.000 0.790 194 P CB 0.465 31.887 31.700 -0.464 0.000 0.951 195 Y N 0.564 120.816 120.300 -0.080 0.000 2.429 195 Y HA 0.372 4.916 4.550 -0.011 0.000 0.342 195 Y C 0.718 176.632 175.900 0.022 0.000 1.004 195 Y CA -1.170 56.937 58.100 0.011 0.000 1.075 195 Y CB 1.619 40.109 38.460 0.049 0.000 1.214 195 Y HN 0.107 nan 8.280 nan 0.000 0.455 196 I N 3.701 124.339 120.570 0.113 0.000 2.428 196 I HA 0.266 4.430 4.170 -0.010 0.000 0.296 196 I C -0.376 175.822 176.117 0.136 0.000 0.985 196 I CA -0.552 60.798 61.300 0.084 0.000 1.260 196 I CB 1.193 39.214 38.000 0.035 0.000 1.389 196 I HN 0.682 nan 8.210 nan 0.000 0.484 197 D N 4.443 124.914 120.400 0.118 0.000 2.581 197 D HA 0.435 5.069 4.640 -0.010 0.000 0.232 197 D C -1.335 175.050 176.300 0.141 0.000 1.143 197 D CA -0.476 53.610 54.000 0.144 0.000 0.881 197 D CB 2.832 43.700 40.800 0.113 0.000 1.500 197 D HN 0.138 nan 8.370 nan 0.000 0.458 198 V N 1.532 121.569 119.914 0.205 0.000 2.347 198 V HA 0.230 4.343 4.120 -0.010 0.000 0.280 198 V C -0.095 176.104 176.094 0.174 0.000 1.021 198 V CA -0.765 61.655 62.300 0.201 0.000 0.847 198 V CB 0.735 32.734 31.823 0.293 0.000 0.990 198 V HN 0.548 nan 8.190 nan 0.000 0.444 199 N N 4.216 122.963 118.700 0.080 0.000 2.419 199 N HA 0.366 5.100 4.740 -0.010 0.000 0.264 199 N C -0.882 174.608 175.510 -0.032 0.000 1.031 199 N CA -0.409 52.651 53.050 0.016 0.000 0.951 199 N CB 1.271 39.758 38.487 0.000 0.000 1.101 199 N HN 0.561 nan 8.380 nan 0.000 0.488 200 L N 5.380 126.540 121.223 -0.105 0.000 2.255 200 L HA 0.511 4.844 4.340 -0.010 0.000 0.289 200 L C -1.323 175.469 176.870 -0.130 0.000 1.046 200 L CA -0.548 54.176 54.840 -0.193 0.000 0.816 200 L CB 0.873 42.690 42.059 -0.403 0.000 1.197 200 L HN 0.288 nan 8.230 nan 0.000 0.427 201 V N 6.249 126.121 119.914 -0.071 0.000 2.384 201 V HA 0.540 4.654 4.120 -0.010 0.000 0.287 201 V C -0.335 175.760 176.094 0.001 0.000 1.020 201 V CA -0.613 61.676 62.300 -0.019 0.000 0.850 201 V CB 1.691 33.514 31.823 -0.001 0.000 0.987 201 V HN 0.522 nan 8.190 nan 0.000 0.436 202 V N 5.350 125.296 119.914 0.054 0.000 2.487 202 V HA 0.493 4.607 4.120 -0.010 0.000 0.298 202 V C -0.144 176.085 176.094 0.225 0.000 1.028 202 V CA -0.954 61.406 62.300 0.100 0.000 0.860 202 V CB 1.924 33.788 31.823 0.068 0.000 0.991 202 V HN 0.787 nan 8.190 nan 0.000 0.427 203 K N 5.239 125.744 120.400 0.174 0.000 2.274 203 K HA 0.771 5.085 4.320 -0.010 0.000 0.262 203 K C -1.097 175.635 176.600 0.221 0.000 0.961 203 K CA -0.332 56.040 56.287 0.141 0.000 0.833 203 K CB 1.826 34.347 32.500 0.036 0.000 1.102 203 K HN 0.664 nan 8.250 nan 0.000 0.436 204 F N 0.018 119.957 119.950 -0.018 0.000 2.686 204 F HA 0.643 5.164 4.527 -0.008 0.000 0.311 204 F C -1.066 174.757 175.800 0.038 0.000 1.128 204 F CA -1.306 56.695 58.000 0.001 0.000 0.946 204 F CB 1.383 40.381 39.000 -0.004 0.000 1.336 204 F HN 0.478 nan 8.300 nan 0.000 0.457 205 R N 0.174 120.785 120.500 0.186 0.000 2.752 205 R HA 0.496 4.830 4.340 -0.010 0.000 0.271 205 R C -1.753 174.746 176.300 0.331 0.000 1.026 205 R CA -1.044 55.137 56.100 0.135 0.000 0.901 205 R CB 1.740 32.060 30.300 0.034 0.000 1.243 205 R HN 0.792 nan 8.270 nan 0.000 0.463 206 E N 1.400 121.760 120.200 0.268 0.000 2.373 206 E HA 0.114 4.458 4.350 -0.010 0.000 0.267 206 E C -0.509 176.134 176.600 0.072 0.000 1.032 206 E CA -0.292 56.206 56.400 0.162 0.000 0.889 206 E CB 0.896 30.650 29.700 0.090 0.000 0.984 206 E HN 0.199 nan 8.360 nan 0.000 0.425 207 R N 3.185 123.693 120.500 0.014 0.000 2.370 207 R HA 0.061 4.395 4.340 -0.010 0.000 0.309 207 R C 0.456 176.754 176.300 -0.003 0.000 1.059 207 R CA -0.230 55.877 56.100 0.011 0.000 0.981 207 R CB 0.305 30.598 30.300 -0.013 0.000 0.972 207 R HN 0.436 nan 8.270 nan 0.000 0.437 208 R N 0.000 120.504 120.500 0.006 0.000 2.786 208 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 208 R CA 0.000 56.101 56.100 0.001 0.000 0.921 208 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535